MMsINC Database Search


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MMsINC code: MMs03387597

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

OC1(N(N=C(C1)C)C(=O)c1cc(O)ccc1)c1cccnc1

InChI:

InChI=1/C16H15N3O3/c1-11-9-16(22,13-5-3-7-17-10-13)19(18-11)15(21)12-4-2-6-14(20)8-12/h2-8,10,20,22H,9H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8663 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.00241	SlogP: 2.1658	Reactive groups: 0

Topological Properties
Globularity: 0.161918	Sterimol/B1: 2.23607	Sterimol/B2: 3.61322	Sterimol/B3: 4.64927
Sterimol/B4: 8.28775	Sterimol/L: 13.3979

Surface and Volume Properties
Accessible surface: 512.078	Positive charged surface: 324.016	Negative charged surface: 188.062	Volume: 275.25
Hydrophobic surface: 386.302	Hydrophilic surface: 125.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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.