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NCID-ZINC04353718

MMsINC code: MMs02383924

Type: Neutral
Formula: C₇H₉N₅

SMILES:

n1cnc2ncn(c2c1NC)C

InChI:

InChI=1/C7H9N5/c1-8-6-5-7(10-3-9-6)11-4-12(5)2/h3-4H,1-2H3,(H,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.82897 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.184 g/mol	logS: -1.47367	SlogP: 0.7642	Reactive groups: 0

Topological Properties
Globularity: 0.0346052	Sterimol/B1: 2.42235	Sterimol/B2: 2.55833	Sterimol/B3: 2.60631
Sterimol/B4: 6.08033	Sterimol/L: 10.0435

Surface and Volume Properties
Accessible surface: 347.292	Positive charged surface: 295.204	Negative charged surface: 52.0875	Volume: 155.375
Hydrophobic surface: 236.874	Hydrophilic surface: 110.418

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

MMs02383925
NCID-ZINC04353718