MMsINC Database Search


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MMsINC code: MMs02254259

Type: Neutral
Formula: C₇H₉N₃O

SMILES:

O=C(Nc1cccnc1)NC

InChI:

InChI=1/C7H9N3O/c1-8-7(11)10-6-3-2-4-9-5-6/h2-5H,1H3,(H2,8,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7419 kcal/mol

Physical Properties
Molecular Weight: 151.169 g/mol	logS: -0.17005	SlogP: 0.8329	Reactive groups: 0

Topological Properties
Globularity: 0.0264863	Sterimol/B1: 2.53093	Sterimol/B2: 2.66881	Sterimol/B3: 3.22503
Sterimol/B4: 4.3992	Sterimol/L: 12.2713

Surface and Volume Properties
Accessible surface: 340.758	Positive charged surface: 274.237	Negative charged surface: 66.5204	Volume: 146
Hydrophobic surface: 252.201	Hydrophilic surface: 88.557

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.