MMsINC Database Search


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MMsINC code: MMs02296664

Type: Neutral
Formula: C₉H₉N₅O

SMILES:

OCCC#Cc1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C9H9N5O/c10-8-7-9(12-5-11-8)14-6(13-7)3-1-2-4-15/h5,15H,2,4H2,(H3,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1638 kcal/mol

Physical Properties
Molecular Weight: 203.205 g/mol	logS: -1.91708	SlogP: -0.330992	Reactive groups: 0

Topological Properties
Globularity: 0.00956186	Sterimol/B1: 2.37464	Sterimol/B2: 2.37609	Sterimol/B3: 2.93269
Sterimol/B4: 5.28799	Sterimol/L: 14.7359

Surface and Volume Properties
Accessible surface: 430.135	Positive charged surface: 315.309	Negative charged surface: 114.826	Volume: 186
Hydrophobic surface: 160.614	Hydrophilic surface: 269.521

Pharmacophoric Properties
Hydrogen bond donors: 5	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.