MMsINC Database Search


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MMsINC code: MMs00566998

Type: Neutral
Formula: C₁₀H₁₁N₅O

SMILES:

O=C(N)c1[nH]ncc1NCc1ncccc1

InChI:

InChI=1/C10H11N5O/c11-10(16)9-8(6-14-15-9)13-5-7-3-1-2-4-12-7/h1-4,6,13H,5H2,(H2,11,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8944 kcal/mol

Physical Properties
Molecular Weight: 217.232 g/mol	logS: -0.6851	SlogP: 0.7821	Reactive groups: 0

Topological Properties
Globularity: 0.0731593	Sterimol/B1: 2.40489	Sterimol/B2: 3.99836	Sterimol/B3: 4.78637
Sterimol/B4: 4.79346	Sterimol/L: 13.0863

Surface and Volume Properties
Accessible surface: 430.218	Positive charged surface: 290.604	Negative charged surface: 139.614	Volume: 201.25
Hydrophobic surface: 242.055	Hydrophilic surface: 188.163

Pharmacophoric Properties
Hydrogen bond donors: 4	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.