MMsINC Database Search


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MMsINC code: MMs02815345

Type: Neutral
Formula: C₈H₇N₅

SMILES:

n1cnc2n(cnc2c1N)CC#C

InChI:

InChI=1/C8H7N5/c1-2-3-13-5-12-6-7(9)10-4-11-8(6)13/h1,4-5H,3H2,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6621 kcal/mol

Physical Properties
Molecular Weight: 173.179 g/mol	logS: -2.31674	SlogP: 0.308108	Reactive groups: 0

Topological Properties
Globularity: 0.109536	Sterimol/B1: 2.3523	Sterimol/B2: 3.98935	Sterimol/B3: 4.39286
Sterimol/B4: 4.83817	Sterimol/L: 11.4068

Surface and Volume Properties
Accessible surface: 372.529	Positive charged surface: 248.457	Negative charged surface: 124.072	Volume: 162
Hydrophobic surface: 189.753	Hydrophilic surface: 182.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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.