MMsINC Database Search


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MMsINC code: MMs02092511

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1cc2c(ncnc2Nc2ccccc2)cc1OC

InChI:

InChI=1/C16H15N3O2/c1-20-14-8-12-13(9-15(14)21-2)17-10-18-16(12)19-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5682 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.16676	SlogP: 3.3906	Reactive groups: 0

Topological Properties
Globularity: 0.0218107	Sterimol/B1: 2.4144	Sterimol/B2: 2.49506	Sterimol/B3: 2.97501
Sterimol/B4: 8.71182	Sterimol/L: 16.3743

Surface and Volume Properties
Accessible surface: 515.355	Positive charged surface: 371.053	Negative charged surface: 138.608	Volume: 267.125
Hydrophobic surface: 425.54	Hydrophilic surface: 89.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.