MMsINC Database Search


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MMsINC code: MMs02610754

Type: Neutral
Formula: C₁₈H₁₉N₅

SMILES:

n1c(cc(nc1-c1cccnc1)N(CC)CC)-c1ccncc1

InChI:

InChI=1/C18H19N5/c1-3-23(4-2)17-12-16(14-7-10-19-11-8-14)21-18(22-17)15-6-5-9-20-13-15/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4211 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -3.74539	SlogP: 3.4468	Reactive groups: 0

Topological Properties
Globularity: 0.0564669	Sterimol/B1: 2.10191	Sterimol/B2: 4.47143	Sterimol/B3: 5.18637
Sterimol/B4: 8.6601	Sterimol/L: 14.3053

Surface and Volume Properties
Accessible surface: 562.746	Positive charged surface: 401.186	Negative charged surface: 149.929	Volume: 310.625
Hydrophobic surface: 445.694	Hydrophilic surface: 117.052

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.