MMsINC Database Search


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MMsINC code: MMs03492009

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O(Cc1[nH]c2cc(ccc2n1)C=1NNC(O)CC=1C)c1ccccc1O

InChI:

InChI=1/C19H20N4O3/c1-11-8-18(25)22-23-19(11)12-6-7-13-14(9-12)21-17(20-13)10-26-16-5-3-2-4-15(16)24/h2-7,9,18,22-25H,8,10H2,1H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.669 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -2.64622	SlogP: 2.6612	Reactive groups: 0

Topological Properties
Globularity: 0.0320913	Sterimol/B1: 2.48203	Sterimol/B2: 3.20086	Sterimol/B3: 4.75219
Sterimol/B4: 6.65832	Sterimol/L: 19.8745

Surface and Volume Properties
Accessible surface: 617.697	Positive charged surface: 407.528	Negative charged surface: 210.169	Volume: 328.625
Hydrophobic surface: 415.468	Hydrophilic surface: 202.229

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.