MMsINC Database Search


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MMsINC code: MMs02388249

Type: Neutral
Formula: C₁₀H₁₂N₄O₂

SMILES:

OC1CCCC1n1c2N=CNC(=O)c2nc1

InChI:

InChI=1/C10H12N4O2/c15-7-3-1-2-6(7)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5564 kcal/mol

Physical Properties
Molecular Weight: 220.232 g/mol	logS: -1.60175	SlogP: 0.4677	Reactive groups: 0

Topological Properties
Globularity: 0.139566	Sterimol/B1: 2.4158	Sterimol/B2: 3.16105	Sterimol/B3: 4.42004
Sterimol/B4: 5.17732	Sterimol/L: 12.0323

Surface and Volume Properties
Accessible surface: 407.811	Positive charged surface: 292.541	Negative charged surface: 115.27	Volume: 197
Hydrophobic surface: 222.606	Hydrophilic surface: 185.205

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.