MMsINC Database Search


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MMsINC code: MMs02380720

Type: Neutral
Formula: C₁₄H₁₈N₄O

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(NCC1)N

InChI:

InChI=1/C14H18N4O/c15-14-16-7-5-13(19)18(14)8-6-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,14,16-17H,5-8,15H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.6465 kcal/mol

Physical Properties
Molecular Weight: 258.325 g/mol	logS: -0.70194	SlogP: 0.77457	Reactive groups: 0

Topological Properties
Globularity: 0.0433328	Sterimol/B1: 2.56292	Sterimol/B2: 2.73374	Sterimol/B3: 2.85984
Sterimol/B4: 6.60974	Sterimol/L: 14.6577

Surface and Volume Properties
Accessible surface: 479.882	Positive charged surface: 326.304	Negative charged surface: 148.858	Volume: 253
Hydrophobic surface: 338.388	Hydrophilic surface: 141.494

Pharmacophoric Properties
Hydrogen bond donors: 3	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.