MMsINC Database Search


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MMsINC code: MMs02762060

Type: Neutral
Formula: C₁₅H₁₅N₅O

SMILES:

O=C(NNc1nc2c(n1CC)cccc2)c1cccnc1

InChI:

InChI=1/C15H15N5O/c1-2-20-13-8-4-3-7-12(13)17-15(20)19-18-14(21)11-6-5-9-16-10-11/h3-10H,2H2,1H3,(H,17,19)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1305 kcal/mol

Physical Properties
Molecular Weight: 281.319 g/mol	logS: -3.03668	SlogP: 2.4745	Reactive groups: 0

Topological Properties
Globularity: 0.0159997	Sterimol/B1: 2.04728	Sterimol/B2: 2.54468	Sterimol/B3: 3.40744
Sterimol/B4: 7.96275	Sterimol/L: 16.4675

Surface and Volume Properties
Accessible surface: 528.322	Positive charged surface: 336.142	Negative charged surface: 192.18	Volume: 270.875
Hydrophobic surface: 402.845	Hydrophilic surface: 125.477

Pharmacophoric Properties
Hydrogen bond donors: 2	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.