MMsINC Database Search


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MMsINC code: MMs01737684

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O=C1N(N)CC(=O)N2CCc3c([nH]c4c3cccc4)C12C

InChI:

InChI=1/C15H16N4O2/c1-15-13-10(9-4-2-3-5-11(9)17-13)6-7-18(15)12(20)8-19(16)14(15)21/h2-5,17H,6-8,16H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.627 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -2.68026	SlogP: 0.79517	Reactive groups: 0

Topological Properties
Globularity: 0.141899	Sterimol/B1: 1.969	Sterimol/B2: 4.15437	Sterimol/B3: 4.9397
Sterimol/B4: 5.77362	Sterimol/L: 13.2034

Surface and Volume Properties
Accessible surface: 475.019	Positive charged surface: 302.705	Negative charged surface: 167.442	Volume: 259.75
Hydrophobic surface: 318.711	Hydrophilic surface: 156.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.