MMsINC Database Search


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MMsINC code: MMs02679848

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n12c(nc(-c3ccncc3)c1NC1CCCC1)N=C(C=C2C)C

InChI:

InChI=1/C18H21N5/c1-12-11-13(2)23-17(21-15-5-3-4-6-15)16(22-18(23)20-12)14-7-9-19-10-8-14/h7-11,15,21H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.089 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -3.8761	SlogP: 4.2664	Reactive groups: 0

Topological Properties
Globularity: 0.114005	Sterimol/B1: 2.92569	Sterimol/B2: 4.28999	Sterimol/B3: 4.42336
Sterimol/B4: 6.75621	Sterimol/L: 13.6423

Surface and Volume Properties
Accessible surface: 537.474	Positive charged surface: 380.905	Negative charged surface: 156.569	Volume: 309.25
Hydrophobic surface: 462.569	Hydrophilic surface: 74.905

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.