MMsINC Database Search


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MMsINC code: MMs00924572

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1ccccc1Cn1c2ncccc2nc1

InChI:

InChI=1/C14H13N3O/c1-18-13-7-3-2-5-11(13)9-17-10-16-12-6-4-8-15-14(12)17/h2-8,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.358 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -3.49579	SlogP: 2.7546	Reactive groups: 0

Topological Properties
Globularity: 0.111809	Sterimol/B1: 2.55015	Sterimol/B2: 2.69154	Sterimol/B3: 4.19986
Sterimol/B4: 7.12629	Sterimol/L: 12.8359

Surface and Volume Properties
Accessible surface: 455.542	Positive charged surface: 328.297	Negative charged surface: 127.245	Volume: 236.875
Hydrophobic surface: 410.184	Hydrophilic surface: 45.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.