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MMsINC code: MMs03794671

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(Nc1ccc(cc1)C)C(Cc1ccccc1)c1[nH]nnn1

InChI:

InChI=1/C17H17N5O/c1-12-7-9-14(10-8-12)18-17(23)15(16-19-21-22-20-16)11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,18,23)(H,19,20,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8027 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -3.37659	SlogP: 2.47309	Reactive groups: 0

Topological Properties
Globularity: 0.0404397	Sterimol/B1: 2.83799	Sterimol/B2: 3.28023	Sterimol/B3: 3.51514
Sterimol/B4: 5.7601	Sterimol/L: 17.4979

Surface and Volume Properties
Accessible surface: 555.276	Positive charged surface: 291.173	Negative charged surface: 234.729	Volume: 293.625
Hydrophobic surface: 457.333	Hydrophilic surface: 97.943

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03794672
PUBCHEM-ZINC06556775