MMsINC Database Search


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MMsINC code: MMs02651722

Type: Neutral
Formula: C₁₄H₁₃N₅O

SMILES:

O(C)c1ccc(Nc2ncnc(-n3nccc3)c2)cc1

InChI:

InChI=1/C14H13N5O/c1-20-12-5-3-11(4-6-12)18-13-9-14(16-10-15-13)19-8-2-7-17-19/h2-10H,1H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5719 kcal/mol

Physical Properties
Molecular Weight: 267.292 g/mol	logS: -2.73487	SlogP: 2.4145	Reactive groups: 0

Topological Properties
Globularity: 0.0129753	Sterimol/B1: 2.5273	Sterimol/B2: 3.04255	Sterimol/B3: 3.79749
Sterimol/B4: 4.51329	Sterimol/L: 18.0913

Surface and Volume Properties
Accessible surface: 506.785	Positive charged surface: 351.042	Negative charged surface: 155.743	Volume: 254.5
Hydrophobic surface: 380.459	Hydrophilic surface: 126.326

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.