MMsINC Database Search


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MMsINC code: MMs01900767

Type: Neutral
Formula: C₁₅H₂₂N₄S

SMILES:

S1Cc2c(CC1(C)C)c(C#N)c(nc2CC)NCCN

InChI:

InChI=1/C15H22N4S/c1-4-13-12-9-20-15(2,3)7-10(12)11(8-17)14(19-13)18-6-5-16/h4-7,9,16H2,1-3H3,(H,18,19)


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9608 kcal/mol

Physical Properties
Molecular Weight: 290.435 g/mol	logS: -2.59564	SlogP: 2.72052	Reactive groups: 0

Topological Properties
Globularity: 0.0709247	Sterimol/B1: 2.24297	Sterimol/B2: 2.55677	Sterimol/B3: 4.34224
Sterimol/B4: 9.36983	Sterimol/L: 15.5331

Surface and Volume Properties
Accessible surface: 539.729	Positive charged surface: 372.604	Negative charged surface: 167.125	Volume: 292.125
Hydrophobic surface: 291.212	Hydrophilic surface: 248.517

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01900769
IBS-ZINC04843884