MMsINC Database Search


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MMsINC code: MMs00611482

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCc1ccccc1)C

InChI:

InChI=1/C15H16N4O2/c1-17-13-12(14(20)18(2)15(17)21)19(10-16-13)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.62579 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -2.5177	SlogP: 2.03397	Reactive groups: 0

Topological Properties
Globularity: 0.0250824	Sterimol/B1: 2.54804	Sterimol/B2: 3.08354	Sterimol/B3: 3.3815
Sterimol/B4: 6.41977	Sterimol/L: 15.6017

Surface and Volume Properties
Accessible surface: 509.898	Positive charged surface: 367.434	Negative charged surface: 142.464	Volume: 269.875
Hydrophobic surface: 425.624	Hydrophilic surface: 84.274

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.