MMsINC Database Search


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MMsINC code: MMs02145966

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C1N(N(c2c1cnc1n(nc(c12)C)C)C)Cc1ccccc1

InChI:

InChI=1/C17H17N5O/c1-11-14-15-13(9-18-16(14)20(2)19-11)17(23)22(21(15)3)10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.378 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -3.61319	SlogP: 2.90952	Reactive groups: 0

Topological Properties
Globularity: 0.104291	Sterimol/B1: 2.20607	Sterimol/B2: 3.82717	Sterimol/B3: 4.11319
Sterimol/B4: 7.80329	Sterimol/L: 15.2201

Surface and Volume Properties
Accessible surface: 523.423	Positive charged surface: 365.443	Negative charged surface: 152.319	Volume: 295.125
Hydrophobic surface: 449.94	Hydrophilic surface: 73.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.