MMsINC Database Search


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MMsINC code: MMs02104512

Type: Neutral
Formula: C₁₅H₁₃N₅

SMILES:

n1c(nnc(-c2ccccc2)c1NC)-c1ncccc1

InChI:

InChI=1/C15H13N5/c1-16-15-13(11-7-3-2-4-8-11)19-20-14(18-15)12-9-5-6-10-17-12/h2-10H,1H3,(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.138 kcal/mol

Physical Properties
Molecular Weight: 263.304 g/mol	logS: -3.70722	SlogP: 2.6423	Reactive groups: 0

Topological Properties
Globularity: 0.0259125	Sterimol/B1: 2.28214	Sterimol/B2: 2.41512	Sterimol/B3: 3.38746
Sterimol/B4: 7.11032	Sterimol/L: 16.223

Surface and Volume Properties
Accessible surface: 505.469	Positive charged surface: 328.896	Negative charged surface: 173.582	Volume: 257.25
Hydrophobic surface: 423.747	Hydrophilic surface: 81.722

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.