MMsINC Database Search


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MMsINC code: MMs00302635

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(NCc1cccnc1)c1nnn(c1)C(C)c1ccccc1

InChI:

InChI=1/C17H17N5O/c1-13(15-7-3-2-4-8-15)22-12-16(20-21-22)17(23)19-11-14-6-5-9-18-10-14/h2-10,12-13H,11H2,1H3,(H,19,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9059 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.13911	SlogP: 2.5743	Reactive groups: 0

Topological Properties
Globularity: 0.0671836	Sterimol/B1: 2.38276	Sterimol/B2: 3.57317	Sterimol/B3: 4.02833
Sterimol/B4: 7.00112	Sterimol/L: 17.2641

Surface and Volume Properties
Accessible surface: 581.574	Positive charged surface: 352.691	Negative charged surface: 228.883	Volume: 301
Hydrophobic surface: 439.559	Hydrophilic surface: 142.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.