MMsINC Database Search


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MMsINC code: MMs00018280

Type: Neutral
Formula: C₁₀H₁₃N₅O

SMILES:

OC\C(=C/CNc1ncnc2[nH]cnc12)\C

InChI:

InChI=1/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2467 kcal/mol

Physical Properties
Molecular Weight: 219.248 g/mol	logS: -1.89989	SlogP: 0.7034	Reactive groups: 0

Topological Properties
Globularity: 0.0452613	Sterimol/B1: 2.23768	Sterimol/B2: 3.35843	Sterimol/B3: 3.9863
Sterimol/B4: 5.82287	Sterimol/L: 13.8049

Surface and Volume Properties
Accessible surface: 446.352	Positive charged surface: 359.268	Negative charged surface: 87.0842	Volume: 207.5
Hydrophobic surface: 239.233	Hydrophilic surface: 207.119

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.