MMsINC Database Search


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MMsINC code: MMs00854862

Type: Neutral
Formula: C₁₈H₁₉N₅

SMILES:

n12nc(nc1NC(CC2c1ccccc1)c1ccc(cc1)C)N

InChI:

InChI=1/C18H19N5/c1-12-7-9-13(10-8-12)15-11-16(14-5-3-2-4-6-14)23-18(20-15)21-17(19)22-23/h2-10,15-16H,11H2,1H3,(H3,19,20,21,22)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3325 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -4.95854	SlogP: 3.50602	Reactive groups: 0

Topological Properties
Globularity: 0.231442	Sterimol/B1: 2.17738	Sterimol/B2: 3.94761	Sterimol/B3: 6.14011
Sterimol/B4: 7.14538	Sterimol/L: 14.5806

Surface and Volume Properties
Accessible surface: 553.753	Positive charged surface: 346.816	Negative charged surface: 206.937	Volume: 300.25
Hydrophobic surface: 406.77	Hydrophilic surface: 146.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.