MMsINC Database Search


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MMsINC code: MMs00137057

Type: Neutral
Formula: C₁₅H₂₀N₄O₂

SMILES:

O=C1NC2N(C)C(=O)NC(C2C(N1C)c1ccccc1)C

InChI:

InChI=1/C15H20N4O2/c1-9-11-12(10-7-5-4-6-8-10)18(2)15(21)17-13(11)19(3)14(20)16-9/h4-9,11-13H,1-3H3,(H,16,20)(H,17,21)/t9-,11-,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.814454 kcal/mol

Physical Properties
Molecular Weight: 288.351 g/mol	logS: -1.75599	SlogP: 1.464	Reactive groups: 0

Topological Properties
Globularity: 0.172615	Sterimol/B1: 2.0073	Sterimol/B2: 2.56962	Sterimol/B3: 5.38333
Sterimol/B4: 7.53329	Sterimol/L: 13.2884

Surface and Volume Properties
Accessible surface: 483.592	Positive charged surface: 339.705	Negative charged surface: 143.887	Volume: 274.125
Hydrophobic surface: 344.509	Hydrophilic surface: 139.083

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.