MMsINC Database Search


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MMsINC code: MMs03454356

Type: Neutral
Formula: C₉H₁₃N₅O₂

SMILES:

OCC(Cn1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C9H13N5O2/c10-8-7-9(12-4-11-8)14(5-13-7)1-6(2-15)3-16/h4-6,15-16H,1-3H2,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0538 kcal/mol

Physical Properties
Molecular Weight: 223.236 g/mol	logS: -1.06934	SlogP: -0.7243	Reactive groups: 0

Topological Properties
Globularity: 0.107008	Sterimol/B1: 2.5316	Sterimol/B2: 3.18993	Sterimol/B3: 3.81623
Sterimol/B4: 6.04964	Sterimol/L: 13.0646

Surface and Volume Properties
Accessible surface: 420.613	Positive charged surface: 345.948	Negative charged surface: 74.6647	Volume: 201
Hydrophobic surface: 174.147	Hydrophilic surface: 246.466

Pharmacophoric Properties
Hydrogen bond donors: 3	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.