MMsINC Database Search


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MMsINC code: MMs03092499

Type: Neutral
Formula: C₁₇H₁₅N₅

SMILES:

[nH]1cc(c2c1cccc2)\C=N\Nc1nc2c(n1C)cccc2

InChI:

InChI=1/C17H15N5/c1-22-16-9-5-4-8-15(16)20-17(22)21-19-11-12-10-18-14-7-3-2-6-13(12)14/h2-11,18H,1H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.252 kcal/mol

Physical Properties
Molecular Weight: 289.342 g/mol	logS: -4.21226	SlogP: 3.8598	Reactive groups: 0

Topological Properties
Globularity: 0.00262737	Sterimol/B1: 2.11363	Sterimol/B2: 2.12502	Sterimol/B3: 2.51328
Sterimol/B4: 7.62336	Sterimol/L: 16.2476

Surface and Volume Properties
Accessible surface: 546.489	Positive charged surface: 335.753	Negative charged surface: 204.734	Volume: 285
Hydrophobic surface: 430.798	Hydrophilic surface: 115.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.