MMsINC Database Search


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MMsINC code: MMs02928958

Type: Neutral
Formula: C₁₄H₁₆N₄O₂

SMILES:

O=C(N)c1nn(cc1NC(=O)c1ccc(cc1)C)CC

InChI:

InChI=1/C14H16N4O2/c1-3-18-8-11(12(17-18)13(15)19)16-14(20)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H2,15,19)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9748 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -2.89109	SlogP: 1.82902	Reactive groups: 0

Topological Properties
Globularity: 0.014544	Sterimol/B1: 2.434	Sterimol/B2: 2.69377	Sterimol/B3: 3.58736
Sterimol/B4: 7.22274	Sterimol/L: 16.2365

Surface and Volume Properties
Accessible surface: 521.644	Positive charged surface: 330.728	Negative charged surface: 190.916	Volume: 260.125
Hydrophobic surface: 334.819	Hydrophilic surface: 186.825

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.