MMsINC Database Search


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MMsINC code: MMs01750081

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O1C(CN(CC1C)c1ncnc2c3c([nH]c12)cccc3C)C

InChI:

InChI=1/C17H20N4O/c1-10-5-4-6-13-14(10)15-16(20-13)17(19-9-18-15)21-7-11(2)22-12(3)8-21/h4-6,9,11-12,20H,7-8H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.194 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -4.05161	SlogP: 3.03312	Reactive groups: 0

Topological Properties
Globularity: 0.0768388	Sterimol/B1: 3.54561	Sterimol/B2: 4.19669	Sterimol/B3: 4.21578
Sterimol/B4: 6.0472	Sterimol/L: 14.2753

Surface and Volume Properties
Accessible surface: 533.591	Positive charged surface: 373.599	Negative charged surface: 154.705	Volume: 290
Hydrophobic surface: 406.082	Hydrophilic surface: 127.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.