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MMsINC code: MMs02194741

Type: Neutral
Formula: C₁₇H₁₉N₆+

SMILES:

[nH+]1c2cc(N)ccc2[nH]c1CCCc1[nH]c2c(n1)cc(N)cc2

InChI:

InChI=1/C17H18N6/c18-10-4-6-12-14(8-10)22-16(20-12)2-1-3-17-21-13-7-5-11(19)9-15(13)23-17/h4-9H,1-3,18-19H2,(H,20,22)(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6417 kcal/mol

Physical Properties
Molecular Weight: 307.381 g/mol	logS: -3.37146	SlogP: 2.19794	Reactive groups: 0

Topological Properties
Globularity: 0.0425796	Sterimol/B1: 3.67747	Sterimol/B2: 4.26717	Sterimol/B3: 4.56408
Sterimol/B4: 4.81747	Sterimol/L: 18.6728

Surface and Volume Properties
Accessible surface: 591.962	Positive charged surface: 435.278	Negative charged surface: 156.684	Volume: 301.375
Hydrophobic surface: 358.82	Hydrophilic surface: 233.142

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

MMs02194742
NANOSIN-ZINC01504965