MMsINC Database Search


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MMsINC code: MMs02024941

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

O=C1Nc2[nH]nc(c2C(C1)c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C15H18N4O/c1-9-14-12(8-13(20)16-15(14)18-17-9)10-4-6-11(7-5-10)19(2)3/h4-7,12H,8H2,1-3H3,(H2,16,17,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8838 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -2.28332	SlogP: 2.25822	Reactive groups: 0

Topological Properties
Globularity: 0.135305	Sterimol/B1: 2.41628	Sterimol/B2: 3.07635	Sterimol/B3: 4.60325
Sterimol/B4: 6.91973	Sterimol/L: 13.9049

Surface and Volume Properties
Accessible surface: 482.356	Positive charged surface: 349.422	Negative charged surface: 132.934	Volume: 261.5
Hydrophobic surface: 346.471	Hydrophilic surface: 135.885

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.