MMsINC Database Search


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MMsINC code: MMs01532379

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)C1=NNC(=O)CC1C

InChI:

InChI=1/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3886 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -5.33924	SlogP: 3.0986	Reactive groups: 0

Topological Properties
Globularity: 0.0160099	Sterimol/B1: 2.02707	Sterimol/B2: 3.92904	Sterimol/B3: 4.72725
Sterimol/B4: 5.35256	Sterimol/L: 19.912

Surface and Volume Properties
Accessible surface: 588.239	Positive charged surface: 369.902	Negative charged surface: 218.337	Volume: 317
Hydrophobic surface: 428.533	Hydrophilic surface: 159.706

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.