MMsINC Database Search


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MMsINC code: MMs02642692

Type: Neutral
Formula: C₁₇H₁₅N₅O

SMILES:

O=C(N\N=C\c1ccncc1)c1[nH]nc(-c2ccccc2)c1C

InChI:

InChI=1/C17H15N5O/c1-12-15(14-5-3-2-4-6-14)20-21-16(12)17(23)22-19-11-13-7-9-18-10-8-13/h2-11H,1H3,(H,20,21)(H,22,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8829 kcal/mol

Physical Properties
Molecular Weight: 305.341 g/mol	logS: -3.42462	SlogP: 2.54402	Reactive groups: 0

Topological Properties
Globularity: 0.00815194	Sterimol/B1: 2.30617	Sterimol/B2: 2.34264	Sterimol/B3: 2.95666
Sterimol/B4: 5.56628	Sterimol/L: 19.8026

Surface and Volume Properties
Accessible surface: 567.207	Positive charged surface: 355.103	Negative charged surface: 212.104	Volume: 292.625
Hydrophobic surface: 420.718	Hydrophilic surface: 146.489

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