MMsINC Database Search


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MMsINC code: MMs03454345

Type: Neutral
Formula: C₉H₁₁N₅O

SMILES:

OCC\C=C\n1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H11N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h1,3,5-6,15H,2,4H2,(H2,10,11,12)/b3-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6576 kcal/mol

Physical Properties
Molecular Weight: 205.221 g/mol	logS: -1.35004	SlogP: 0.2616	Reactive groups: 0

Topological Properties
Globularity: 0.0250988	Sterimol/B1: 2.52898	Sterimol/B2: 2.83706	Sterimol/B3: 3.1812
Sterimol/B4: 5.83715	Sterimol/L: 14.6135

Surface and Volume Properties
Accessible surface: 417.46	Positive charged surface: 315.386	Negative charged surface: 102.074	Volume: 191
Hydrophobic surface: 196.342	Hydrophilic surface: 221.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.