MMsINC Database Search


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MMsINC code: MMs02819906

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(=O)Nc1c(ncnc1N)N

InChI:

InChI=1/C18H17N5O2/c19-16-15(17(20)22-11-21-16)23-18(24)13-6-8-14(9-7-13)25-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,23,24)(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7967 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -4.14029	SlogP: 2.7387	Reactive groups: 0

Topological Properties
Globularity: 0.0394499	Sterimol/B1: 2.80088	Sterimol/B2: 4.4443	Sterimol/B3: 4.50218
Sterimol/B4: 4.57562	Sterimol/L: 20.3671

Surface and Volume Properties
Accessible surface: 601.825	Positive charged surface: 378.884	Negative charged surface: 222.941	Volume: 315.375
Hydrophobic surface: 367.713	Hydrophilic surface: 234.112

Pharmacophoric Properties
Hydrogen bond donors: 3	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.