MMsINC Database Search


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MMsINC code: MMs01870464

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

O(C)c1cc2c3ncnc(N(CC)CC)c3[nH]c2cc1

InChI:

InChI=1/C15H18N4O/c1-4-19(5-2)15-14-13(16-9-17-15)11-8-10(20-3)6-7-12(11)18-14/h6-9,18H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1796 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -3.33659	SlogP: 2.9659	Reactive groups: 0

Topological Properties
Globularity: 0.0358868	Sterimol/B1: 2.45563	Sterimol/B2: 4.02995	Sterimol/B3: 4.37742
Sterimol/B4: 6.22464	Sterimol/L: 15.8077

Surface and Volume Properties
Accessible surface: 507.107	Positive charged surface: 366.144	Negative charged surface: 135.429	Volume: 267.625
Hydrophobic surface: 372.155	Hydrophilic surface: 134.952

Pharmacophoric Properties
Hydrogen bond donors: 1	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.